CID 2729164

Obovatin methyl ether

Structural Information

Molecular Formula
C21H20O4
SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)CC(O3)C4=CC=CC=C4)C
InChI
InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3
InChIKey
ITOTUSMHIQFNHJ-UHFFFAOYSA-N
Compound name
5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

336.13617 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 178.9
[M+Na]+ 359.12539 188.0
[M-H]- 335.12889 188.8
[M+NH4]+ 354.16999 194.0
[M+K]+ 375.09933 186.2
[M+H-H2O]+ 319.13343 169.7
[M+HCOO]- 381.13437 194.8
[M+CH3COO]- 395.15002 190.4
[M+Na-2H]- 357.11084 185.0
[M]+ 336.13562 181.8
[M]- 336.13672 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe